2-(2,5-dichlorocyclohexa-2,4-dien-1-yl)acetic acid

C8H8Cl2O2 — CID 121339428

IUPAC2-(2,5-dichlorocyclohexa-2,4-dien-1-yl)acetic acid
SMILESO=C(O)CC1CC(Cl)=CC=C1Cl
InChIInChI=1S/C8H8Cl2O2/c9-6-1-2-7(10)5(3-6)4-8(11)12/h1-2,5H,3-4H2,(H,11,12)
InChIKeyHYRNIDMTEPCSFJ-UHFFFAOYSA-N
MW207.06 g/mol
LogP2.73
Rot. Bonds2

About 2-(2,5-dichlorocyclohexa-2,4-dien-1-yl)acetic acid

2-(2,5-dichlorocyclohexa-2,4-dien-1-yl)acetic acid (PubChem CID 121339428) has the molecular formula C8H8Cl2O2 and a molecular weight of 207.06 g/mol. Its IUPAC name is 2-(2,5-dichlorocyclohexa-2,4-dien-1-yl)acetic acid.

Molecular Properties

Compound Name2-(2,5-dichlorocyclohexa-2,4-dien-1-yl)acetic acid
PubChem CID121339428
Molecular FormulaC8H8Cl2O2
Molecular Weight207.06 g/mol
Exact Mass205.99
IUPAC Name2-(2,5-dichlorocyclohexa-2,4-dien-1-yl)acetic acid
SMILESO=C(O)CC1CC(Cl)=CC=C1Cl
InChIInChI=1S/C8H8Cl2O2/c9-6-1-2-7(10)5(3-6)4-8(11)12/h1-2,5H,3-4H2,(H,11,12)
InChIKeyHYRNIDMTEPCSFJ-UHFFFAOYSA-N
XLogP2.73
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.06
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dichlorocyclohexa-2,4-dien-1-yl)acetic acid?
The IUPAC name of 2-(2,5-dichlorocyclohexa-2,4-dien-1-yl)acetic acid (CID 121339428) is 2-(2,5-dichlorocyclohexa-2,4-dien-1-yl)acetic acid.
What is the SMILES notation for 2-(2,5-dichlorocyclohexa-2,4-dien-1-yl)acetic acid?
The canonical SMILES for 2-(2,5-dichlorocyclohexa-2,4-dien-1-yl)acetic acid is O=C(O)CC1CC(Cl)=CC=C1Cl.
What is the InChIKey of 2-(2,5-dichlorocyclohexa-2,4-dien-1-yl)acetic acid?
The InChIKey is HYRNIDMTEPCSFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8Cl2O2/c9-6-1-2-7(10)5(3-6)4-8(11)12/h1-2,5H,3-4H2,(H,11,12).
What are the key properties of 2-(2,5-dichlorocyclohexa-2,4-dien-1-yl)acetic acid?
2-(2,5-dichlorocyclohexa-2,4-dien-1-yl)acetic acid has a molecular weight of 207.06 g/mol, XLogP of 2.73, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dichlorocyclohexa-2,4-dien-1-yl)acetic acid is sourced from PubChem (CID 121339428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).